2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine

C13H14BrNO — CID 117449480

IUPAC2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine
SMILESBrc1coc2c(CC3CCCN3)cccc12
InChIInChI=1S/C13H14BrNO/c14-12-8-16-13-9(3-1-5-11(12)13)7-10-4-2-6-15-10/h1,3,5,8,10,15H,2,4,6-7H2
InChIKeyZNJVHOJMGAPVBK-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.49
Rot. Bonds2

About 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine

2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine (PubChem CID 117449480) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine
PubChem CID117449480
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine
SMILESBrc1coc2c(CC3CCCN3)cccc12
InChIInChI=1S/C13H14BrNO/c14-12-8-16-13-9(3-1-5-11(12)13)7-10-4-2-6-15-10/h1,3,5,8,10,15H,2,4,6-7H2
InChIKeyZNJVHOJMGAPVBK-UHFFFAOYSA-N
XLogP3.49
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-1-benzofuran-7-yl)methyl]piperidine
CID 117474525
7-(piperidin-2-ylmethyl)-1,3-benzoxazole
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3-bromo-7-(piperidin-2-ylmethyl)-2H-indazole
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7-(pyrrolidin-2-ylmethyl)-1,3-benzoxathiol-2-one
CID 117342600
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
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2-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 112654463
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
2-[(4-bromo-1-benzofuran-2-yl)methyl]piperidine
CID 23146342
2-[(5-bromo-2-ethylphenyl)methyl]pyrrolidine
CID 84808304
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine (CID 117449480) is 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine is Brc1coc2c(CC3CCCN3)cccc12.
What is the InChIKey of 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine?
The InChIKey is ZNJVHOJMGAPVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-8-16-13-9(3-1-5-11(12)13)7-10-4-2-6-15-10/h1,3,5,8,10,15H,2,4,6-7H2.
What are the key properties of 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine?
2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine has a molecular weight of 280.16 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1-benzofuran-7-yl)methyl]pyrrolidine is sourced from PubChem (CID 117449480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).